From: Dolan, Michael (NIH/NIAID) [C] (dolanmi_at_niaid.nih.gov)
Date: Fri Mar 06 2009 - 11:32:52 CST
Greetings,
I am encountering an error when trying to accomplish the following goal:
1. Minimize with all atoms unfixed
2. Fix protein atoms
3. Perform MD (equilibrating waters)
4. Unfix protein atoms
5. Perform MD (production run)
My script looks like:
minimize 20000
fixedAtoms on
fixedAtomsForces on
fixedAtomsFile file.pdb
fixedAtomsCol B
run 20000
fixedAtoms off
run 20000
Any thoughts other than two separate runs? I'd like to have this all done in one script for automation purposes.
Thank you,
Mike Dolan
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